Nb8AlH4
Alexandria ALEXAlex-ID: agm097748710 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_352_spg2
Nb3H2 Nb2Al
2025-06-15 13:54:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097748710).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm097748710
data_agm097748710
_cell_length_a 2.85059
_cell_length_b 8.43104
_cell_length_c 8.33731
_cell_angle_alpha 60.28071
_cell_angle_beta 90.31489
_cell_angle_gamma 88.53966
_cell_volume 173.92387
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb1 Nb 0.87837 0.02934 0.30094 1.00000
Nb2 Nb 0.86899 0.71156 0.97258 1.00000
Nb3 Nb 0.59845 0.68852 0.64594 1.00000
Nb4 Nb 0.83897 0.35286 0.65508 1.00000
Nb5 Nb 0.33570 0.69402 0.31325 1.00000
Nb6 Nb 0.17096 0.34952 0.31779 1.00000
Nb7 Nb 0.42591 0.35952 0.97559 1.00000
Nb8 Nb 0.51365 0.03532 0.64245 1.00000
Al1 Al 0.25855 0.04225 0.95817 1.00000
H1 H 0.83229 0.87192 0.18846 1.00000
H2 H 0.91606 0.45232 0.06602 1.00000
H3 H 0.84017 0.51092 0.38881 1.00000
H4 H 0.02194 0.90193 0.57492 1.00000
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